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2-Isopropylimidazole
CAS: 36947-68-9 | C6H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
36947-68-9
Molecular Formula:
C6H10N2
Molecular Weight:
110.15999999999998 g/mol
Names and Synonyms:
2-Isopropylimidazole
2-Propan-2-yl-1H-imidazole
2-(Propan-2-yl)-1H-imidazole
2-Isopropyl-1H-imidazole
2-Isopropylimidazole
2-(1-Methylethyl)-1H-imidazole
1H-Imidazole, 2-(1-methylethyl)-
Identifiers:
SMILES:
CC(C)c1ncc[nH]1
InChI:
InChI=1S/C6H10N2/c1-5(2)6-7-3-4-8-6/h3-5H,1-2H3,(H,7,8)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 110.16 g/mol | Legacy Database |
| cas-canonical-smile | N=1C=CNC1C(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H10N2/c1-5(2)6-7-3-4-8-6/h3-5H,1-2H3,(H,7,8) None | Legacy Database |
| cas-inchi-key | InChIKey=FUOZJYASZOSONT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 130-135 °C None | Legacy Database |
| cas-name | 2-Isopropylimidazole None | Legacy Database |
| LogP | 1.5331 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 110.15999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 110.08439831999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 28.68 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 32.67669999999999 | RDKit |
